CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-218.326475
Energy at 298.15K	-218.334323
HF Energy	-218.326475
Nuclear repulsion energy	128.250119

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3008	24.85
2	A'	3082	2932	34.54
3	A'	3070	2921	21.53
4	A'	3052	2904	33.96
5	A'	1541	1467	2.44
6	A'	1524	1451	5.47
7	A'	1511	1437	0.40
8	A'	1454	1383	18.25
9	A'	1431	1362	2.65
10	A'	1342	1277	1.29
11	A'	1155	1099	6.35
12	A'	1111	1057	93.61
13	A'	1064	1012	3.03
14	A'	913	869	9.40
15	A'	455	433	5.85
16	A'	266	254	2.91
17	A"	3151	2998	63.35
18	A"	3127	2976	8.98
19	A"	3097	2947	24.19
20	A"	1518	1444	7.95
21	A"	1328	1263	0.19
22	A"	1282	1220	0.41
23	A"	1206	1148	1.11
24	A"	901	857	2.04
25	A"	772	734	2.46
26	A"	236	224	0.00
27	A"	132	126	2.69

Unscaled Zero Point Vibrational Energy (zpe) 21440.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 20401.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**

A	B	C
0.91345	0.12526	0.11739

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.786	0.000
C2	0.000	0.722	0.000
C3	-1.454	1.178	0.000
F4	1.459	-1.152	0.000
H5	-0.351	-1.219	0.888
H6	-0.351	-1.219	-0.888
H7	0.523	1.114	-0.878
H8	0.523	1.114	0.878
H9	-1.523	2.268	0.000
H10	-1.988	0.814	-0.883
H11	-1.988	0.814	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5130	2.5200	1.3832	1.0966	1.0966	2.1303	2.1303	3.4699	2.7933	2.7933
C2	1.5130		1.5241	2.3754	2.1631	2.1631	1.0946	1.0946	2.1701	2.1771	2.1771
C3	2.5200	1.5241		3.7306	2.7840	2.7840	2.1642	2.1642	1.0919	1.0941	1.0941
F4	1.3832	2.3754	3.7306		2.0169	2.0169	2.6048	2.6048	4.5377	4.0651	4.0651
H5	1.0966	2.1631	2.7840	2.0169		1.7756	3.0537	2.4911	3.7841	3.1538	2.6098
H6	1.0966	2.1631	2.7840	2.0169	1.7756		2.4911	3.0537	3.7841	2.6098	3.1538
H7	2.1303	1.0946	2.1642	2.6048	3.0537	2.4911		1.7568	2.5077	2.5284	3.0814
H8	2.1303	1.0946	2.1642	2.6048	2.4911	3.0537	1.7568		2.5077	3.0814	2.5284
H9	3.4699	2.1701	1.0919	4.5377	3.7841	3.7841	2.5077	2.5077		1.7634	1.7634
H10	2.7933	2.1771	1.0941	4.0651	3.1538	2.6098	2.5284	3.0814	1.7634		1.7660
H11	2.7933	2.1771	1.0941	4.0651	2.6098	3.1538	3.0814	2.5284	1.7634	1.7660

picture of 1-Fluoropropane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.148	C1	C2	H7	108.495
C1	C2	H8	108.495	C2	C1	F4	110.127
C2	C1	H5	110.967	C2	C1	H6	110.967
C2	C3	H9	111.024	C2	C3	H10	111.454
C2	C3	H11	111.454	C3	C2	H7	110.397
C3	C2	H8	110.397	F4	C1	H5	108.287
F4	C1	H6	108.287	H5	C1	H6	108.112
H7	C2	H8	106.732	H9	C3	H10	107.548
H9	C3	H11	107.548	H10	C3	H11	107.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.108
2	C	-0.291
3	C	-0.413
4	F	-0.329
5	H	0.112
6	H	0.112
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.135
11	H	0.135

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.618	0.736	0.000	1.777
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.493	1.988	0.000
y	1.988	-25.410	0.000
z	0.000	0.000	-24.316

Traceless
	x	y	z
x	-2.630	1.988	0.000
y	1.988	0.494	0.000
z	0.000	0.000	2.136

Polar
3z²-r²	4.272
x²-y²	-2.082
xy	1.988
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.142	-0.236	0.000
y	-0.236	5.144	0.000
z	0.000	0.000	4.773

<r²> (average value of r²) Å²

<r²>	102.742
(<r²>)^1/2	10.136

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-218.326953
Energy at 298.15K
HF Energy	-218.326953
Nuclear repulsion energy	130.757078

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3018	20.90
2	A	3154	3001	39.54
3	A	3121	2970	37.74
4	A	3108	2958	35.66
5	A	3074	2925	20.55
6	A	3071	2922	17.99
7	A	3057	2909	42.56
8	A	1535	1461	0.81
9	A	1526	1452	8.57
10	A	1512	1438	7.27
11	A	1493	1420	2.53
12	A	1447	1377	15.07
13	A	1428	1359	5.32
14	A	1391	1323	0.63
15	A	1316	1252	1.29
16	A	1287	1225	1.05
17	A	1191	1133	1.36
18	A	1144	1089	28.29
19	A	1117	1063	36.96
20	A	1005	956	33.54
21	A	930	885	3.24
22	A	894	851	3.69
23	A	778	740	0.72
24	A	484	461	3.19
25	A	317	302	1.15
26	A	222	211	1.81
27	A	146	139	2.27

Unscaled Zero Point Vibrational Energy (zpe) 21460.0 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 20419.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**

A	B	C
0.48222	0.17287	0.14484

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.512	0.290
C2	-0.593	0.662	-0.276
C3	-1.516	-0.484	0.118
F4	1.376	-0.663	-0.169
H5	1.446	1.346	-0.011
H6	0.779	0.470	1.386
H7	-0.520	0.729	-1.367
H8	-0.998	1.621	0.069
H9	-2.504	-0.373	-0.334
H10	-1.097	-1.438	-0.209
H11	-1.647	-0.531	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5129	2.5284	1.3862	1.0954	1.0967	2.1305	2.1252	3.4785	2.7672	2.8139
C2	1.5129		1.5233	2.3756	2.1665	2.1636	1.0952	1.0962	2.1739	2.1607	2.1733
C3	2.5284	1.5233		2.9111	3.4834	2.7894	2.1603	2.1677	1.0923	1.0917	1.0943
F4	1.3862	2.3756	2.9111		2.0159	2.0143	2.6387	3.3023	3.8938	2.5916	3.3222
H5	1.0954	2.1665	3.4834	2.0159		1.7787	2.4661	2.4605	4.3192	3.7752	3.8158
H6	1.0967	2.1636	2.7894	2.0143	1.7787		3.0545	2.4929	3.8002	3.1145	2.6301
H7	2.1305	1.0952	2.1603	2.6387	2.4661	3.0545		1.7570	2.4933	2.5233	3.0762
H8	2.1252	1.0962	2.1677	3.3023	2.4605	2.4929	1.7570		2.5303	3.0724	2.5171
H9	3.4785	2.1739	1.0923	3.8938	4.3192	3.8002	2.4933	2.5303		1.7689	1.7671
H10	2.7672	2.1607	1.0917	2.5916	3.7752	3.1145	2.5233	3.0724	1.7689		1.7661
H11	2.8139	2.1733	1.0943	3.3222	3.8158	2.6301	3.0762	2.5171	1.7671	1.7661

picture of 1-Fluoropropane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.761	C1	C2	H7	108.489
C1	C2	H8	108.022	C2	C1	F4	109.978
C2	C1	H5	111.316	C2	C1	H6	111.005
C2	C3	H9	111.361	C2	C3	H10	110.344
C2	C3	H11	111.198	C3	C2	H7	110.109
C3	C2	H8	110.633	F4	C1	H5	108.081
F4	C1	H6	107.879	H5	C1	H6	108.467
H7	C2	H8	106.604	H9	C3	H10	108.180
H9	C3	H11	107.833	H10	C3	H11	107.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.099
2	C	-0.288
3	C	-0.400
4	F	-0.328
5	H	0.116
6	H	0.113
7	H	0.143
8	H	0.128
9	H	0.134
10	H	0.152
11	H	0.130

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.866	1.343	0.417	1.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.316	1.606	0.589
y	1.606	-24.932	0.039
z	0.589	0.039	-24.408

Traceless
	x	y	z
x	-1.646	1.606	0.589
y	1.606	0.430	0.039
z	0.589	0.039	1.216

Polar
3z²-r²	2.432
x²-y²	-1.384
xy	1.606
xz	0.589
yz	0.039

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.298	0.232	0.038
y	0.232	4.940	-0.027
z	0.038	-0.027	4.826

<r²> (average value of r²) Å²

<r²>	90.626
(<r²>)^1/2	9.520

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)